Information card for entry 7151751

Structure parameters

• Formula: C18 H8 F2 O2
• Calculated formula: C18 H8 F2 O2
• SMILES: c12ccccc1c1c(F)c3c(c4c(cccc4)o3)c(c1o2)F
• Title of publication: Synthesis of fluorinated fused benzofurans and benzothiophenes: Smiles-type rearrangement and cyclisation of perfluoro(het)aryl ethers and sulfides.
• Authors of publication: Ponce González, Julia; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2294 - 2305
• a: 6.198 ± 0.002 Å
• b: 6.525 ± 0.002 Å
• c: 15.416 ± 0.005 Å
• α: 90°
• β: 97.211 ± 0.004°
• γ: 90°
• Cell volume: 618.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.2902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.6942 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No